methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[2-(trifluoromethyl)imidazol-1-yl]propanoate

C18H26F3N3O6 — CID 170357765

IUPACmethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[2-(trifluoromethyl)imidazol-1-yl]propanoate
SMILESCOC(=O)C(Cn1ccnc1C(F)(F)F)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H26F3N3O6/c1-16(2,3)29-14(26)24(15(27)30-17(4,5)6)11(12(25)28-7)10-23-9-8-22-13(23)18(19,20)21/h8-9,11H,10H2,1-7H3
InChIKeyVDXGBAYTRVDIBV-UHFFFAOYSA-N
MW437.42 g/mol
LogP3.62
Rot. Bonds4

About methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[2-(trifluoromethyl)imidazol-1-yl]propanoate

methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[2-(trifluoromethyl)imidazol-1-yl]propanoate (PubChem CID 170357765) has the molecular formula C18H26F3N3O6 and a molecular weight of 437.42 g/mol. Its IUPAC name is methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[2-(trifluoromethyl)imidazol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[2-(trifluoromethyl)imidazol-1-yl]propanoate
PubChem CID170357765
Molecular FormulaC18H26F3N3O6
Molecular Weight437.42 g/mol
Exact Mass437.18
IUPAC Namemethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[2-(trifluoromethyl)imidazol-1-yl]propanoate
SMILESCOC(=O)C(Cn1ccnc1C(F)(F)F)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H26F3N3O6/c1-16(2,3)29-14(26)24(15(27)30-17(4,5)6)11(12(25)28-7)10-23-9-8-22-13(23)18(19,20)21/h8-9,11H,10H2,1-7H3
InChIKeyVDXGBAYTRVDIBV-UHFFFAOYSA-N
XLogP3.62
TPSA99.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[2-(trifluoromethyl)imidazol-1-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[2-(trifluoromethyl)imidazol-1-yl]propanoate?
The IUPAC name of methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[2-(trifluoromethyl)imidazol-1-yl]propanoate (CID 170357765) is methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[2-(trifluoromethyl)imidazol-1-yl]propanoate.
What is the SMILES notation for methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[2-(trifluoromethyl)imidazol-1-yl]propanoate?
The canonical SMILES for methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[2-(trifluoromethyl)imidazol-1-yl]propanoate is COC(=O)C(Cn1ccnc1C(F)(F)F)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[2-(trifluoromethyl)imidazol-1-yl]propanoate?
The InChIKey is VDXGBAYTRVDIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N3O6/c1-16(2,3)29-14(26)24(15(27)30-17(4,5)6)11(12(25)28-7)10-23-9-8-22-13(23)18(19,20)21/h8-9,11H,10H2,1-7H3.
What are the key properties of methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[2-(trifluoromethyl)imidazol-1-yl]propanoate?
methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[2-(trifluoromethyl)imidazol-1-yl]propanoate has a molecular weight of 437.42 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[2-(trifluoromethyl)imidazol-1-yl]propanoate is sourced from PubChem (CID 170357765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).